sentence1 string | sentence2 string | labels int64 |
|---|---|---|
N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester is a carbamate ester and an organonitrogen compound. | CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C | 0 |
(2S,3R,2'S)-nadolol is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C | 0 |
Magnolol | CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42 | 0 |
Benzo[c]phenanthren-3-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite. | CC(C)NCC(C1=CC(=CC(=C1)O)O)O | 0 |
2-(4-Amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol | CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl | 0 |
4-Methylphenyl dodecanoate is a member of phenols and a benzoate ester. | C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)N | 0 |
Esmolol | C1=CC=C(C(=C1)C=O)[N+](=O)[O-] | 0 |
Adifoline | C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC | 1 |
Flurenol methyl ester is a member of fluorenes. | CCOC(=O)CC1(OCC(O1)C)C | 0 |
Coumarin 314 | CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O | 0 |
Octacaine | C1=NC(=O)NC(=C1CO)N | 0 |
Meropenem trihydrate is a hydrate. It has a role as an antibacterial drug. It contains a meropenem. | C[C@H]1C2=C(C[C@@H]3[N@@+]1(CCC4=C3NC5=CC=CC=C45)C)C=CN=C2 | 0 |
N-{[2-({[1-(4-Carboxybutanoyl)amino]-2-phenylethyl}-hydroxyphosphinyl)oxy]acetyl}-2-phenylethylamine | CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C | 0 |
1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene is a diarylmethane. | CN1CCC=C(C1)C(=O)OC | 0 |
2',6'-dimethoxy-4'-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone. | C1=CC=C(C=C1)N(CCO)CCO | 0 |
Androstenediol | C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N | 0 |
N-Methylcorydaldine | CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-] | 0 |
Suplatast | CCC(C1=CC2=C(C=C1)OCO2)O | 0 |
Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol. | C1=CC(=CC=C1C(=O)NN)O | 0 |
5-(2-Naphthalenylmethylidene)-1,3-diazinane-2,4,6-trione | C1=CC=C2C(=C1)C=CC=C2CO | 0 |
Biphenyl-3-ol is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group. | COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2 | 0 |
formycin A | CCCCCCCC[C@@]1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1O)C)C=CC(=C4)OC)O | 0 |
7alpha-Hydroxytestosterone | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C | 0 |
Triiodothyronine sulfate | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C | 0 |
Trichocarpin is a benzyl ester. | C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O | 0 |
4-Chloroprogesterone is a corticosteroid hormone. | C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | 0 |
3-(4-Hydroxy-3,5-diiodophenyl)lactic acid | CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C | 0 |
5,6-Dimethoxynaphtho[2,3-b]furan-4,9-dione | C1C2=C(C=CC(=C2)O)OC1=O | 0 |
1-Dehydroprogesterone | CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | 0 |
N'-(2,4-Dimethylphenyl)-N-methylformamidine | CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=CC=C3O | 0 |
Penicillin T is a penicillin. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C | 0 |
13,14-Dihydroxydocosanoic acid | CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C | 0 |
Ineketone | C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O | 0 |
Ceforanide | CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O | 0 |
Norcotinine | C(C(C(=O)C(=O)O)C(=O)O)C(=O)O | 0 |
Bornane-2,5-dione is a bornane monoterpenoid. | COC1=C(C=CC(=C1)CCO)O | 0 |
Pheneticillin | C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O | 0 |
Clemastine | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | 0 |
2-Amino-5-methoxybenzoic acid | C1COC(=O)C2=C1C=CN=C2 | 0 |
N-acetyl-alpha-D-glucosamine 1-phosphate | C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C | 0 |
Isoorientin is a flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has a role as a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavone and a flavone C-glycoside. It is functionally related to a luteolin. It is a conjugate acid of an isoorientin(1-). | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC | 0 |
2-Fluoroadenosine | C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O | 0 |
Picropodophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound. | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O | 1 |
Naphthgeranine C | C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O | 0 |
3,6-dimethoxy-1,2-dimethyl-9H-carbazol-4-ol | C(CC(C(=O)O)N)CC(=O)O | 0 |
Valclavam is a peptide. | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H](C(=O)O)N)O)O)O)O | 0 |
6-Hydroxycarvone | CC(=O)SC(CCCCC(=O)N)CCS | 0 |
2-Oxosuccinamic acid | C(COP(=O)(NCCCl)NCCCl)C(=O)O | 0 |
Valethamate | C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N | 0 |
3-Hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | 0 |
4-(N-Ethyl-N-phenylamino)-1,2-dimethyl-6-(methylamino)pyrimidinium chloride | CCCCCC(=O)OCCCC1=CC=CC=C1 | 0 |
3-ADP-2-phosphoglyceric acid is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It is functionally related to a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-). | C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O | 0 |
2,4,6-Trimethoxybenzophenone is a member of benzophenones. | C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5 | 0 |
Benzenesulfonate | CCOC1=NN(C(=O)S1)CSP(=S)(OC)OC | 0 |
5-Bromo-2'-deoxyuridine | CCOC(=O)[C@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl | 0 |
Homocitric acid | COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O | 0 |
1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone is a member of benzofurans. | C(CC(C(F)F)(C(=O)O)N)CN | 0 |
Glaucolide B is a ketone and a carboxylic ester. | CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C)C#C | 0 |
Posatirelin | CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]2CCCC(=O)N2 | 1 |
Androst-5-ene-3beta,17beta,19-triol | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Diphenylamine is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor, an antifungal agrochemical, a ferroptosis inhibitor and a radical scavenger. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide. | COC(=O)C1=C(SC=C1)N | 0 |
(1-Hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate | CCCCCCCCCCCCCCCCCC(=O)C | 0 |
Thiosultap | CCN1C2=CC=CC=C2NC1=O | 0 |
Eicosanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(1-oxopentadecoxy)propan-2-yl] ester is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl | 0 |
Quinaprilat | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C | 0 |
Decursin is a member of coumarins. | C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O | 0 |
Hydracarbazine is a heteroarene and an aromatic amide. | C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41 | 0 |
2-Methylchrysene | CC(C1=CC=CC=C1)NC(=O)C=CC(=O)O | 0 |
5-Acetylamino-6-amino-3-methyluracil is an aromatic amide. | CC1=CC2=NC=C(N=C2C3=C1N(C(=N3)N)C)C | 0 |
Ketobemidone is a member of piperidines. | C1CCC(CC1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O | 0 |
5alpha-Ergostane | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C | 1 |
Styrene acrylonitrile | C=CC#N.C=CC1=CC=CC=C1 | 1 |
5-Nonadecyl-1,3-benzenediol is a member of resorcinols. | CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O | 0 |
Ibogamine | C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC | 0 |
Neomenthol-glucuronide is a terpene glycoside. | C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO | 0 |
Sandaracopimaric acid is a pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monocarboxylic acid and a pimarane diterpenoid. | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 | 0 |
4-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is para to the carboxy group. | C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O | 0 |
Propyzamide is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides. | C[N+]1=CC=CC(=C1)C(=O)N | 0 |
Lysergic acid is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline. | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O | 1 |
7-methyl-3-nitroimidazo[1,2-a]pyridine is an imidazopyridine. | C1(C(OC(=O)O1)Cl)Cl | 0 |
Dendroamide A | CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O | 0 |
Trans-4,5-Dihydroxy-4,5-dihydropyrene is a member of phenanthrenes. | CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C | 0 |
Hexestrol | C1=CC2=NN=C(N2C=C1)CC3=NN=C4N3C=CC=C4 | 0 |
1-(1,3-Benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone | COC1=CC=CC(=C1OC)C=O | 0 |
Enflurane is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It is functionally related to a methoxyethane. | CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O | 0 |
3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. | C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2 | 0 |
Brazilin | C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O | 0 |
Acutumidine is an alkaloid. | C1=CC(=C(C=C1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N)O)O | 0 |
Ticarcillin | CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2 | 0 |
DUMP is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-). | C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C | 0 |
PD-146176 is an organic heterotetracyclic compound that is 1H-indole which is ortho-fused to a 2H-1-benzothiopyran group at positions 2-3. It is an inhibitor of 15-lipoxygenase that limits atherosclerotic lesion development in rabbits. It has a role as a ferroptosis inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor and an antiatherogenic agent. It is an organic heterotetracyclic compound, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. | COC1=C(C=CC(=C1)CC(CO)O)O | 0 |
3-oxalomalic acid is a tricarboxylic acid. It is a conjugate acid of a 3-oxalomalate(3-). | CCCCCCC(CCCC)C1=CC=CC=C1 | 0 |
Chloramphenicol is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite, a Mycoplasma genitalium metabolite and a geroprotector. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide. | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O | 0 |
7-amino-4-(trifluoromethyl)coumarin is a member of 7-aminocoumarins. It has a role as a fluorochrome. | C1=CC(=C(C=C1Cl)N)Cl | 0 |
Olprinone | CC(C)CC(=O)OC1CCCCC1 | 0 |
8-Amino-8-demethylriboflavin | CC1=CC(=NO1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Obliquine is a member of isoquinolines. | C[C@H](CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O | 0 |
Burrodin | COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC | 0 |
Oxophenarsine | CCCCCCCCCCCCCCOC(=O)C | 0 |
1-Methylpyrene is a member of pyrenes. | CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.